ACCESSION: MSBNK-BAFG-CSL23111019248
RECORD_TITLE: Foramsulfuron; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Foramsulfuron
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₇H₂₀N₆O₇S
CH$EXACT_MASS: 452.1114
CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
CH$LINK: CAS 173159-57-4
CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.823 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 453.1187
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-001r-9800000000-3cf1d21b1e6cebeda951
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  44.0604 2.5 14
  45.044 2.8 15
  56.024 3.6 20
  57.055 2.6 14
  63.0339 2.2 12
  65.0487 13.5 76
  68.024 3.6 20
  69.0072 10.1 57
  71.0701 13.8 78
  79.0633 1.8 10
  80.0591 8 45
  81.0545 5.4 30
  82.0383 12.1 68
  83.0338 176.7 999
  90.0429 5.8 32
  91.063 2.6 14
  92.059 24.9 140
  93.0175 23.6 133
  93.0417 2.3 13
  94.0738 4.2 23
  100.0485 11.3 63
  105.0534 22.2 125
  106.037 2.3 13
  106.0739 4.6 26
  107.0693 6.5 36
  109.0484 10.1 57
  117.0529 6.5 36
  120.0521 18.9 106
  121.037 12.1 68
  124.0591 3.6 20
  135.0623 5.2 29
  136.0474 6.1 34
  138.0368 2.9 16
  139.0576 139.9 790
  140.0529 2.6 14
  148.0464 7.6 42
  156.083 5.4 30
  161.0403 4.9 27
  162.0233 3.5 19
  166.03 3.5 19
  167.0371 1.8 10
  182.0598 39 220
  212.0038 3.5 19
//